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- ChemComp-DQ1: ethyl 4-(5-{[(2,4-diaminoquinazolin-6-yl)methyl]amino}-2-methoxyp... -

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Basic information

EntryDatabase: PDB chemical components / ID: DQ1
NameName: ethyl 4-(5-{[(2,4-diaminoquinazolin-6-yl)methyl]amino}-2-methoxyphenoxy)butanoate

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Chemical information

Composition
Formula: C22H27N5O4 / Number of atoms: 58 / Formula weight: 425.481 / Formal charge: 0
Others

3kjs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DQ1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KJS
History
Create componentNov 5, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.352CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
OpenEye OEToolkits 1.7.0CCOC(=O)CCCOc1cc(ccc1OC)NCc2ccc3c(c2)c(nc(n3)N)N

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SMILES CANONICAL

CACTVS 3.352CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
OpenEye OEToolkits 1.7.0CCOC(=O)CCCOc1cc(ccc1OC)NCc2ccc3c(c2)c(nc(n3)N)N

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InChI

InChI 1.03InChI=1S/C22H27N5O4/c1-3-30-20(28)5-4-10-31-19-12-15(7-9-18(19)29-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27)

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InChIKey

InChI 1.03YUHXPHNBJFUHSN-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1ethyl 4-[5-[[2,4-bis(azanyl)quinazolin-6-yl]methylamino]-2-methoxy-phenoxy]butanoate

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PDB entries

Showing all 1 items

PDB-3kjs:
Crystal Structure of T. cruzi DHFR-TS with 3 high affinity DHFR inhibitors: DQ1 inhibitor complex

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